Fenpropathrin_CONF10_octanol

Title:	Fenpropathrin_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459477
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF10_octanol
O	0.015726	1.895169	0.583442
O	0.904269	1.935641	-1.469541
O	-2.446226	-2.331671	-0.724414
N	-2.035438	4.135204	1.842918
C	3.061691	0.071961	-0.045065
C	3.653826	1.444083	-0.083487
C	2.228691	1.267737	0.430010
C	2.689542	-0.652859	-1.317411
C	3.481196	-0.904720	1.031041
C	4.664941	1.854777	0.966556
C	3.938709	2.134486	-1.398276
C	1.038971	1.729344	-0.291447
C	-1.217185	2.376349	0.090606
C	-2.239815	1.271852	-0.107068
C	-1.677938	3.355302	1.079862
C	-1.827538	-0.042864	-0.271701
C	-3.588178	1.599744	-0.185475
C	-2.778860	-1.030028	-0.502611
C	-4.522639	0.603861	-0.421063
C	-4.128388	-0.714847	-0.574037
C	-1.314655	-2.877171	-0.178961
C	-0.511948	-3.639866	-1.014090
C	-1.011933	-2.740911	1.170416
C	0.602321	-4.280507	-0.490062
C	0.112325	-3.375892	1.677473
C	0.921926	-4.147926	0.853824
H	2.120726	1.332473	1.507079
H	3.544926	-1.232683	-1.670886
H	1.878126	-1.358873	-1.125601
H	2.374237	-0.010924	-2.134503
H	3.638082	-0.442050	2.003506
H	2.718942	-1.676112	1.159273
H	4.409513	-1.406384	0.748487
H	4.415410	1.511410	1.968713
H	5.656065	1.468498	0.719158
H	4.739135	2.943264	1.009740
H	3.323305	1.809902	-2.230911
H	3.815394	3.214625	-1.299160
H	4.979488	1.953301	-1.675824
H	-1.079430	2.912924	-0.855133
H	-0.781436	-0.313421	-0.222891
H	-3.918432	2.624130	-0.064949
H	-5.573039	0.857034	-0.477299
H	-4.857816	-1.494676	-0.752402
H	-0.764196	-3.737797	-2.062626
H	-1.646267	-2.154132	1.823425
H	1.225335	-4.880141	-1.141087
H	0.349669	-3.272442	2.728455
H	1.793719	-4.644778	1.258671

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.412265
O1	C12	1.356451
O2	C12	1.203582
O3	C18	1.361659
O3	C21	1.369504
N4	C15	1.148176
C5	C7	1.532797
C5	C8	1.510868
C5	C9	1.512579
C5	C6	1.494931
C6	C7	1.525053
C6	C10	1.514468
C6	C11	1.512113
C7	H27	1.084401
C7	C12	1.465952
C8	H28	1.092164
C8	H29	1.092540
C8	H30	1.085881
C9	H33	1.092372
C9	H32	1.092026
C9	H31	1.088285
C10	H36	1.091867
C10	H35	1.092128
C10	H34	1.088341
C11	H38	1.091664
C11	H39	1.092283
C11	H37	1.085061
C13	C14	1.518144
C13	C15	1.466039
C13	H40	1.096044
C14	C17	1.389872
C14	C16	1.387644
C16	H41	1.081625
C16	C18	1.390261
C17	C19	1.385822
C17	H42	1.083033
C18	C20	1.387684
C19	H43	1.081942
C19	C20	1.384856
C20	H44	1.082595
C21	C23	1.389614
C21	C22	1.386897
C22	C24	1.388028
C22	H45	1.082888
C23	C25	1.387178
C23	H46	1.083102
C24	H47	1.082377
C24	C26	1.387716
C25	H48	1.082403
C25	C26	1.389204
C26	H49	1.082029

Solvation input


CPCM Dielectric	-0.02653951Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.69521407	Eh
Nuclear Repulsion	2311.63731505	Eh
Electronic Energy	-3444.33252912	Eh
One Electron Energy	-6131.77181287	Eh
Two Electron Energy	2687.43928375	Eh
Potential Energy	-2260.34764691	Eh
Kinetic Energy	1127.65243284	Eh
Virial Ratio	2.00447193
Dispersion correction	-0.026765847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.41302	-29.08003	1.33299
y	-5.29712	3.77261	-1.52451
z	-1.01714	0.87998	-0.13716
μ [Debye]			5.15917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.69521407	Eh
Final Single Point Energy	-1132.72197992
CPCM Dielectric	-0.02653951	Eh
Nuclear Repulsion	2311.63731505	Eh
Dispersion correction	-0.026765847	Eh

Report data

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